Mol:FL1C1AGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.0271 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 0.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1572 0.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6586 0.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1389 0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5271 0.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 0.4623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9485 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 1.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 16 2 0 0 0 0 17 13 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 19 23 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 31 M SMT 1 CH2OH M SVB 1 31 -3.306 1.1894 S SKP 8 ID FL1C1AGS0003 KNApSAcK_ID C00007185 NAME Neoisoliquiritin CAS_RN 59122-93-9 FORMULA C21H22O9 EXACTMASS 418.126382302 AVERAGEMASS 418.39398 SMILES Oc(c3)ccc(c3)C=CC(=O)c(c2)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O M END